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Atomic dynamics of stress-induced lattice misalignment structures in a KDP subsurface
- Source :
- RSC Advances. 10:23944-23952
- Publication Year :
- 2020
- Publisher :
- Royal Society of Chemistry (RSC), 2020.
-
Abstract
- We present an ab initio molecular dynamics study of the thermal stability and dynamics behaviors of lattice misalignment structures (LMSs) in the subsurface layers of KH2PO4 (KDP) crystals. The dehydration process at the atomic scale is observed in the LMS system, which is the same as that in a perfect KDP crystal. However, the paths entering the dehydration process are various. The interesting result is that compared with a perfect KDP crystal, many new paths appear in the LMS system, and even in the same paths, the dehydration is more likely to happen in the LMS system. This leads to a dramatic increase in the dehydration numbers in the LMS system, for which the reasons are given in terms of structural deformation and/or uneven distribution of protons. The results elucidate the underlying atomic mechanism of the effect of LMS defects on the thermal stability of KDP material.
- Subjects :
- 010302 applied physics
Materials science
General Chemical Engineering
Stress induced
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Atomic units
Crystal
Ab initio molecular dynamics
Chemical physics
Lattice (order)
0103 physical sciences
Thermal stability
Structural deformation
0210 nano-technology
Subjects
Details
- ISSN :
- 20462069
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- RSC Advances
- Accession number :
- edsair.doi.dedup.....f1b4b592db4bc2ea7c833f8a9c395651
- Full Text :
- https://doi.org/10.1039/d0ra01291b